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PUBCHEM-ZINC03619364

 MMsINC code: MMs03023760
Type: Neutral
Formula: C11H22NO2+
SMILES:   O(C(=O)CCC[N+]1(CCCC1)C)CC
InChI:   InChI=1/C11H22NO2/c1-3-14-11(13)7-6-10-12(2)8-4-5-9-12/h3-10H2,1-2H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.3891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.302 g/mol  logS: -0.7295  SlogP: 1.5701  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0735963  Sterimol/B1: 3.03873  Sterimol/B2: 3.49412  Sterimol/B3: 3.54458
  Sterimol/B4: 3.99356  Sterimol/L: 15.396 
 
 Surface and Volume Properties
  Accessible surface: 453.146  Positive charged surface: 373.671  Negative charged surface: 79.475  Volume: 217.875
  Hydrophobic surface: 359.732  Hydrophilic surface: 93.414
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.